4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid

C21H24N2O4 — CID 166297213

IUPAC4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)C1(O)CCN(Cc2ccccc2)C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H24N2O4/c1-15(17-7-9-18(10-8-17)19(24)25)22-20(26)21(27)11-12-23(14-21)13-16-5-3-2-4-6-16/h2-10,15,27H,11-14H2,1H3,(H,22,26)(H,24,25)/t15-,21?/m1/s1
InChIKeyLFAWOAHIYQWGKL-RBFZIWAESA-N
MW368.43 g/mol
LogP2.20
Rot. Bonds6

About 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid

4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid (PubChem CID 166297213) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid
PubChem CID166297213
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@@H](NC(=O)C1(O)CCN(Cc2ccccc2)C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H24N2O4/c1-15(17-7-9-18(10-8-17)19(24)25)22-20(26)21(27)11-12-23(14-21)13-16-5-3-2-4-6-16/h2-10,15,27H,11-14H2,1H3,(H,22,26)(H,24,25)/t15-,21?/m1/s1
InChIKeyLFAWOAHIYQWGKL-RBFZIWAESA-N
XLogP2.20
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
CID 68967376
4-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methylamino]methyl]benzoic acid
CID 122031602
(3R)-1-benzyl-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52538616
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
(3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide
CID 95769086
4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 156717340
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
1-benzyl-N-(1-fluoropropan-2-yl)-4-phenylpiperidine-4-carboxamide
CID 166370243
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 46776239
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid (CID 166297213) is 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid is C[C@@H](NC(=O)C1(O)CCN(Cc2ccccc2)C1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is LFAWOAHIYQWGKL-RBFZIWAESA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(17-7-9-18(10-8-17)19(24)25)22-20(26)21(27)11-12-23(14-21)13-16-5-3-2-4-6-16/h2-10,15,27H,11-14H2,1H3,(H,22,26)(H,24,25)/t15-,21?/m1/s1.
What are the key properties of 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid?
4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 166297213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).